LAMMPS (10 Feb 2021)
# 3d Lennard-Jones melt
#
# This example requires that the KIM Portable Model (PM)
# `SW_StillingerWeber_1985_Si__MO_405512056662_005`
# is installed.  This can be done with the command
#   kim-api-collections-management install user SW_StillingerWeber_1985_Si__MO_405512056662_005
# If this command does not work, you may need to setup your PATH to find the utility.
# If you installed the kim-api using the LAMMPS CMake build, you can do the following
# (where the current working directory is assumed to be the LAMMPS build directory)
#   source ./kim_build-prefix/bin/kim-api-activate
# If you installed the kim-api using the LAMMPS Make build, you can do the following
# (where the current working directory is assumed to be the LAMMPS src directory)
#   source ../lib/kim/installed-kim-api-X.Y.Z/bin/kim-api-activate
# (where you should relplace X.Y.Z with the appropriate kim-api version number).
#
# Or, see `https://openkim.org/doc/obtaining-models` for alternative options.
#

variable     x index 1
variable     y index 1
variable     z index 1

variable     xx equal 20*$x
variable     xx equal 20*1
variable     yy equal 20*$y
variable     yy equal 20*1
variable     zz equal 20*$z
variable     zz equal 20*1

kim          init SW_StillingerWeber_1985_Si__MO_405512056662_005 real
#=== BEGIN kim init ==========================================
units real
neighbor 2.0 bin   # Angstroms
timestep 1.0       # femtoseconds

This model has 9 mutable parameters. 
 No.      | Parameter name     | data type  | extent
-----------------------------------------------------
 1        | A                  | "Double"   | 1
 2        | B                  | "Double"   | 1
 3        | p                  | "Double"   | 1
 4        | q                  | "Double"   | 1
 5        | sigma              | "Double"   | 1
 6        | gamma              | "Double"   | 1
 7        | cutoff             | "Double"   | 1
 8        | lambda             | "Double"   | 1
 9        | costheta0          | "Double"   | 1
#=== END kim init ============================================

kim          query a0 get_lattice_constant_cubic crystal=["fcc"] species=["Si"] units=["angstrom"]
#=== BEGIN kim-query =========================================
variable a0 string "4.146581932902336"
#=== END kim-query ===========================================


lattice      fcc ${a0}
lattice      fcc 4.146581932902336
Lattice spacing in x,y,z = 4.1465819 4.1465819 4.1465819
region       box block 0 ${xx} 0 ${yy} 0 ${zz}
region       box block 0 20 0 ${yy} 0 ${zz}
region       box block 0 20 0 20 0 ${zz}
region       box block 0 20 0 20 0 20
create_box   1 box
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (82.931639 82.931639 82.931639)
  1 by 1 by 1 MPI processor grid
create_atoms 1 box
Created 32000 atoms
  create_atoms CPU = 0.004 seconds

kim          interactions Si
#=== BEGIN kim interactions ==================================
pair_style kim SW_StillingerWeber_1985_Si__MO_405512056662_005
pair_coeff * * Si
#=== END kim interactions ====================================


mass         1 39.95
velocity     all create 200.0 232345 loop geom

neighbor     0.3 bin
neigh_modify delay 0 every 1 check yes

fix          1 all nve
#fix         1 all npt temp 1.0 1.0 1.0 iso 1.0 1.0 3.0

run          100

CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE

Your simulation uses code contributions which should be cited:

- OpenKIM: https://doi.org/10.1007/s11837-011-0102-6

@Article{tadmor:elliott:2011,
 author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
 title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
 journal = {{JOM}},
 year =    2011,
 volume =  63,
 number =  17,
 pages =   {17},
 doi =     {10.1007/s11837-011-0102-6}
}

- OpenKIM potential: https://openkim.org/cite/MO_405512056662_005#item-citation

@Comment
{
\documentclass{article}
\usepackage{url}
\begin{document}
This Model originally published in \cite{MO_405512056662_005a, MO_405512056662_005b} is archived in OpenKIM~\cite{MO_405512056662_005, MD_335816936951_004, tadmor:elliott:2011, elliott:tadmor:2011}.
\bibliographystyle{vancouver}
\bibliography{kimcite-MO_405512056662_005.bib}
\end{document}
}

@Misc{MO_405512056662_005,
  author       = {Amit K Singh},
  title        = {{S}tillinger-{W}eber potential for {S}i due to {S}tillinger and {W}eber (1985) v005},
  doi          = {10.25950/c74b293f},
  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
  keywords     = {OpenKIM, Model, MO_405512056662_005},
  publisher    = {OpenKIM},
  year         = 2018,
}

@Misc{MD_335816936951_004,
  author       = {Mingjian Wen},
  title        = {{S}tillinger-{W}eber ({SW}) {M}odel {D}river v004},
  doi          = {10.25950/f3abd2d6},
  howpublished = {OpenKIM, \url{https://doi.org/10.25950/c74b293f}},
  keywords     = {OpenKIM, Model Driver, MD_335816936951_004},
  publisher    = {OpenKIM},
  year         = 2018,
}

@Article{tadmor:elliott:2011,
  author    = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker},
  title     = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels},
  journal   = {{JOM}},
  year      = {2011},
  volume    = {63},
  number    = {7},
  pages     = {17},
  doi       = {10.1007/s11837-011-0102-6},
}

@Misc{elliott:tadmor:2011,
  author       = {Ryan S. Elliott and Ellad B. Tadmor},
  title        = {{K}nowledgebase of {I}nteratomic {M}odels ({KIM}) Application Programming Interface ({API})},
  howpublished = {\url{https://openkim.org/kim-api}},
  publisher    = {OpenKIM},
  year         = 2011,
  doi          = {10.25950/ff8f563a},
}

@Article{MO_405512056662_005a,
  author = {Stillinger, Frank H. and Weber, Thomas A.},
  doi = {10.1103/PhysRevB.31.5262},
  issue = {8},
  journal = {Physical Review B},
  month = {Apr},
  pages = {5262--5271},
  publisher = {American Physical Society},
  title = {Computer simulation of local order in condensed phases of silicon},
  volume = {31},
  year = {1985},
}

@Book{MO_405512056662_005b,
  author = {Tadmor, Ellad B. and Miller, Ronald E.},
  doi = {10.1017/CBO9781139003582},
  publisher = {Cambridge University Press},
  title = {Modeling Materials: {C}ontinuum, Atomistic and Multiscale Techniques},
  year = {2011},
}
- OpenKIM query: https://doi.org/10.1063/5.0014267

@Article{karls:bierbaum:2020,
 author = {D. S. Karls and M. Bierbaum and A. A. Alemi and R. S. Elliott and J. P. Sethna and E. B. Tadmor},
 title = {The {O}pen{KIM} processing pipeline: {A} cloud-based automatic material property computation engine},
 journal = {{T}he {J}ournal of {C}hemical {P}hysics},
 year =    2020,
 volume =  153,
 number =  6,
 pages =   {064104},
 doi =     {10.1063/5.0014267}
}

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Neighbor list info ...
  update every 1 steps, delay 0 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 4.07118
  ghost atom cutoff = 4.07118
  binsize = 2.03559, bins = 41 41 41
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 4.07118
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 10.36 | 10.36 | 10.36 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          200   -126084.25            0   -107007.66    1528.8768 
     100    94.450495   -116016.03            0   -107007.07    2282.2685 
Loop time of 18.2008 on 1 procs for 100 steps with 32000 atoms

Performance: 0.475 ns/day, 50.558 hours/ns, 5.494 timesteps/s
99.9% CPU use with 1 MPI tasks x no OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.058     | 18.058     | 18.058     |   0.0 | 99.21
Neigh   | 0.097367   | 0.097367   | 0.097367   |   0.0 |  0.53
Comm    | 0.009271   | 0.009271   | 0.009271   |   0.0 |  0.05
Output  | 6.1e-05    | 6.1e-05    | 6.1e-05    |   0.0 |  0.00
Modify  | 0.025469   | 0.025469   | 0.025469   |   0.0 |  0.14
Other   |            | 0.01084    |            |       |  0.06

Nlocal:        32000.0 ave       32000 max       32000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        9667.00 ave        9667 max        9667 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      450192.0 ave      450192 max      450192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 450192
Ave neighs/atom = 14.068500
Neighbor list builds = 3
Dangerous builds = 0
Total wall time: 0:00:21
